4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline

C13H19BrN2O — CID 113281282

IUPAC4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
SMILESCOC1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C13H19BrN2O/c1-17-12-4-6-16(7-5-12)9-10-8-11(15)2-3-13(10)14/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyJOHLGQAFDXVUQC-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.64
Rot. Bonds3

About 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline

4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline (PubChem CID 113281282) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
PubChem CID113281282
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
SMILESCOC1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C13H19BrN2O/c1-17-12-4-6-16(7-5-12)9-10-8-11(15)2-3-13(10)14/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyJOHLGQAFDXVUQC-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
CID 113281299
3-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 107208226
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
CID 113281279
4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 113281289
[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 113281280
[4-fluoro-2-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 64769681
(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647772
4-bromo-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 102744368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline (CID 113281282) is 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline is COC1CCN(Cc2cc(N)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline?
The InChIKey is JOHLGQAFDXVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-17-12-4-6-16(7-5-12)9-10-8-11(15)2-3-13(10)14/h2-3,8,12H,4-7,9,15H2,1H3.
What are the key properties of 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline?
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline has a molecular weight of 299.21 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 113281282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).